Book/Report

FZJ-2019-05168

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Hyperfeineigenschaften und Gitterrelaxationen von Defekten in Halbleitern und Metallen

Settels, A. (Corresponding author)FZJ*

2000
Forschungszentrum Jülich, Zentralbibliothek, Verlag Jülich

Please use a persistent id in citations: http://hdl.handle.net/2128/23141

Report No.: Juel-3731

Abstract: The electronic and geometrical structures, in particular the electric field gradients (EFGs), of [CdD]$^{-}$ (D=P, As, Sb) acceptor-donor pairs in Si and Ge are studied using the full potential Korringa-Kohn-Rostoker (KKR) Green's function method. Since the EFG depends very sensitively an lattice relaxations, the method is extended to treat large displacements with higher accuracy and less computing time. The efficiency is demonstrated for impurities in semiconductors and metals. The hyperfine fields of 5$\textit{sp}$- und 6$\textit{sp}$-defects in Fe are also calculated. In the case of [InD]° the calculated geometrical structures are compared with pseudopotential results and are in quite good agreement. The EFGs for [CdD]$^{0/-}$ complexes and for the trimers [CdD$_{2}$] (D=P, As) in the relaxed positions agree well with experimental results. In all cases the origin of the EFGs can be qualitatively understood by simple hybridization models.

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Contributing Institute(s):

1. Publikationen vor 2000 (PRE-2000 ; Retrocat)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)

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Database coverage:

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